CID 106757

3,4-epoxy-1-hexanol

Structural Information

Molecular Formula

C₆H₁₂O₂

SMILES

CCC1C(O1)CCO

InChI

InChI=1S/C6H12O2/c1-2-5-6(8-5)3-4-7/h5-7H,2-4H2,1H3

InChIKey

STHLKDCSDYFCCW-UHFFFAOYSA-N

Compound name

2-(3-ethyloxiran-2-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 116.08373 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	117.09101	122.9
[M+Na]+	139.07295	132.7
[M-H]-	115.07645	127.4
[M+NH4]+	134.11755	139.2
[M+K]+	155.04689	132.1
[M+H-H2O]+	99.080990	117.5
[M+HCOO]-	161.08193	145.0
[M+CH3COO]-	175.09758	171.8
[M+Na-2H]-	137.05840	130.6
[M]+	116.08318	127.4
[M]-	116.08428	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe